Modeling non-harmonic behavior of materials from experimental inelastic neutron scattering and thermal expansion measurements

Bansal, Dipanshu; Aref, Amjad; Dargush, Gary; Delaire, Olivier A.

doi:10.1088/0953-8984/28/38/385201

Title: Modeling non-harmonic behavior of materials from experimental inelastic neutron scattering and thermal expansion measurements

Journal Article · 20 July 2016 · Journal of Physics. Condensed Matter

DOI: https://doi.org/10.1088/0953-8984/28/38/385201 · OSTI ID:1311243

Bansal, Dipanshu ^[1]; Aref, Amjad ^[2]; Dargush, Gary ^[2]; Delaire, Olivier A. ^[3]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Univ. at Buffalo, NY (United States)
Duke Univ., Durham, NC (United States)

Based on thermodynamic principles, we derive expressions quantifying the non-harmonic vibrational behavior of materials, which are rigorous yet easily evaluated from experimentally available data for the thermal expansion coefficient and the phonon density of states. These experimentally-derived quantities are valuable to benchmark first-principles theoretical predictions of harmonic and non-harmonic thermal behaviors using perturbation theory, ab initio molecular-dynamics, or Monte-Carlo simulations. In this study, we illustrate this analysis by computing the harmonic, dilational, and anharmonic contributions to the entropy, internal energy, and free energy of elemental aluminum and the ordered compound FeSi over a wide range of temperature. Our results agree well with previous data in the literature and provide an efficient approach to estimate anharmonic effects in materials.

View Accepted Manuscript (DOE)

Cite

Export

Save

Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1311243

Journal Information:: Journal of Physics. Condensed Matter, Journal Name: Journal of Physics. Condensed Matter Journal Issue: 38 Vol. 28; ISSN 0953-8984

Publisher:: IOP PublishingCopyright Statement

Country of Publication:: United States

Language:: English

References (40)

Activation of AMP-activated protein kinase inhibits ER stress and renal fibrosis Kim, Hyosang; Moon, Soo Young; Kim, Joon-Seok American Journal of Physiology-Renal Physiology, Vol. 308, Issue 3 https://doi.org/10.1152/ajprenal.00495.2014	journal	February 2015
Temperature Dependence of Phonons in Elemental Cubic Metals Studied by Inelastic Scattering of Neutrons and X-Rays Kresch, Max G. California Institute of Technology https://doi.org/10.7907/5fym-3m24	text	January 2009
Theory of Anharmonic Crystals. I. General Formulation Plakida, N. M.; Siklós, T. physica status solidi (b), Vol. 33, Issue 1 https://doi.org/10.1002/pssb.19690330107	journal	January 1969
Thermal expansion and crystal structure of FeSi between 4 and 1173 K determined by time-of-flight neutron powder diffraction Vočadlo, L.; Knight, K. S.; Price, G. D. Physics and Chemistry of Minerals, Vol. 29, Issue 2 https://doi.org/10.1007/s002690100202	journal	March 2002
Thermal expansion study of Fe1−xCoxSi Mandrus, D.; Sarrao, J. L.; Thompson, J. D. Physica B: Condensed Matter, Vol. 199-200 https://doi.org/10.1016/0921-4526(94)91872-4	journal	April 1994
Phonon anharmonicity of iron monosilicide Povzner, A. A.; Filanovich, A. N. Physica B: Condensed Matter, Vol. 456 https://doi.org/10.1016/j.physb.2014.09.028	journal	January 2015
Vibrational thermodynamics of materials Fultz, Brent Progress in Materials Science, Vol. 55, Issue 4 https://doi.org/10.1016/j.pmatsci.2009.05.002	journal	May 2010
First principles phonon calculations in materials science Togo, Atsushi; Tanaka, Isao Scripta Materialia, Vol. 108 https://doi.org/10.1016/j.scriptamat.2015.07.021	journal	November 2015
Metallization of vanadium dioxide driven by large phonon entropy Budai, John D.; Hong, Jiawang; Manley, Michael E. Nature, Vol. 515, Issue 7528 https://doi.org/10.1038/nature13865	journal	November 2014
Phonon localization drives polar nanoregions in a relaxor ferroelectric Manley, M. E.; Lynn, J. W.; Abernathy, D. L. Nature Communications, Vol. 5, Issue 1 https://doi.org/10.1038/ncomms4683	journal	April 2014
Enhanced spin-phonon-electronic coupling in a 5d oxide Calder, S.; Lee, J. H.; Stone, M. B. Nature Communications, Vol. 6, Issue 1 https://doi.org/10.1038/ncomms9916	journal	November 2015
Giant anharmonic phonon scattering in PbTe Delaire, O.; Ma, J.; Marty, K. Nature Materials, Vol. 10, Issue 8, p. 614-619 https://doi.org/10.1038/nmat3035	journal	June 2011
Glass-like phonon scattering from a spontaneous nanostructure in AgSbTe2 Ma, J.; Delaire, O.; May, A. F. Nature Nanotechnology, Vol. 8, Issue 6 https://doi.org/10.1038/nnano.2013.95	journal	June 2013
Orbitally driven giant phonon anharmonicity in SnSe Li, C. W.; Hong, J.; May, A. F. Nature Physics, Vol. 11, Issue 12 https://doi.org/10.1038/nphys3492	journal	October 2015
Thermoelastic and texture behavior of aluminum at high pressure and high temperature investigated by in situ neutron diffraction He, Duanwei; Zhao, Yusheng; Daemen, L. L. Journal of Applied Physics, Vol. 95, Issue 9 https://doi.org/10.1063/1.1688460	journal	May 2004
Phonon softening and metallization of a narrow-gap semiconductor by thermal disorder Delaire, O.; Marty, K.; Stone, M. B. Proceedings of the National Academy of Sciences, Vol. 108, Issue 12 https://doi.org/10.1073/pnas.1014869108	journal	March 2011
The perfect crystal, thermal vacancies and the thermal expansion coefficient of aluminium Wang, Kai; Reeber, Robert R. Philosophical Magazine A, Vol. 80, Issue 7 https://doi.org/10.1080/01418610008212140	journal	July 2000
Thermodynamics of anharmonic crystals with application to Nb Hui, J. C. K.; Allen, P. B. Journal of Physics C: Solid State Physics, Vol. 8, Issue 18 https://doi.org/10.1088/0022-3719/8/18/012	journal	September 1975
Perturbation expansion of variational principles at arbitrary order Gonze, Xavier Physical Review A, Vol. 52, Issue 2 https://doi.org/10.1103/PhysRevA.52.1086	journal	August 1995
Adiabatic density-functional perturbation theory Gonze, Xavier Physical Review A, Vol. 52, Issue 2 https://doi.org/10.1103/PhysRevA.52.1096	journal	August 1995
Analysis of thermodynamic properties of molybdenum and tungsten at high temperatures Guillermet, Armando Fernández; Grimvall, Göran Physical Review B, Vol. 44, Issue 9 https://doi.org/10.1103/PhysRevB.44.4332	journal	September 1991
Electronic, quasiharmonic, and anharmonic entropies of transition metals Eriksson, Olle; Wills, J. M.; Wallace, Duane Physical Review B, Vol. 46, Issue 9 https://doi.org/10.1103/PhysRevB.46.5221	journal	September 1992
Thermodynamics of FeSi Mandrus, D.; Sarrao, J. L.; Migliori, A. Physical Review B, Vol. 51, Issue 8 https://doi.org/10.1103/PhysRevB.51.4763	journal	February 1995
Ab initio calculations of phonons in LiNbO 3 Parlinski, K.; Li, Z. Q.; Kawazoe, Y. Physical Review B, Vol. 61, Issue 1 https://doi.org/10.1103/PhysRevB.61.272	journal	January 2000
Ab initio study of the thermodynamic properties of nonmagnetic elementary fcc metals: Exchange-correlation-related error bars and chemical trends Grabowski, Blazej; Hickel, Tilmann; Neugebauer, Jörg Physical Review B, Vol. 76, Issue 2 https://doi.org/10.1103/PhysRevB.76.024309	journal	July 2007
Ab initio up to the melting point: Anharmonicity and vacancies in aluminum Grabowski, B.; Ismer, L.; Hickel, T. Physical Review B, Vol. 79, Issue 13 https://doi.org/10.1103/PhysRevB.79.134106	journal	April 2009
Elastic, thermodynamic, and electronic properties of MnSi, FeSi, and CoSi Petrova, Alla E.; Krasnorussky, Vladimir N.; Shikov, Anatoly A. Physical Review B, Vol. 82, Issue 15 https://doi.org/10.1103/PhysRevB.82.155124	journal	October 2010
Anharmonicity-induced phonon broadening in aluminum at high temperatures Tang, Xiaoli; Li, Chen W.; Fultz, B. Physical Review B, Vol. 82, Issue 18 https://doi.org/10.1103/PhysRevB.82.184301	journal	November 2010
Anharmonic vibrational properties in periodic systems: energy, electron-phonon coupling, and stress Monserrat, Bartomeu; Drummond, N. D.; Needs, R. J. Physical Review B, Vol. 87, Issue 14 https://doi.org/10.1103/PhysRevB.87.144302	journal	April 2013
Effects of temperature and pressure on phonons in FeSi 1 − x Al x Delaire, O.; Al-Qasir, I. I.; Ma, J. Physical Review B, Vol. 87, Issue 18 https://doi.org/10.1103/PhysRevB.87.184304	journal	May 2013
Temperature-dependent effective third-order interatomic force constants from first principles Hellman, Olle; Abrikosov, I. A. Physical Review B, Vol. 88, Issue 14 https://doi.org/10.1103/PhysRevB.88.144301	journal	October 2013
Heavy-impurity resonance, hybridization, and phonon spectral functions in Fe 1 − x M x Si ( M = Ir , Os ) Delaire, O.; Al-Qasir, I. I.; May, A. F. Physical Review B, Vol. 91, Issue 9 https://doi.org/10.1103/PhysRevB.91.094307	journal	March 2015
Electron-phonon coupling and thermal transport in the thermoelectric compound Mo 3 Sb 7 − x Te x Bansal, Dipanshu; Li, Chen W.; Said, Ayman H. Physical Review B, Vol. 92, Issue 21 https://doi.org/10.1103/PhysRevB.92.214301	journal	December 2015
Entropy Driven Stabilization of Energetically Unstable Crystal Structures Explained from First Principles Theory Souvatzis, P.; Eriksson, O.; Katsnelson, M. I. Physical Review Letters, Vol. 100, Issue 9 https://doi.org/10.1103/PhysRevLett.100.095901	journal	March 2008
Temperature-Dependent Classical Phonons from Efficient Nondynamical Simulations Ljungberg, Mathias P.; Íñiguez, Jorge Physical Review Letters, Vol. 110, Issue 10 https://doi.org/10.1103/PhysRevLett.110.105503	journal	March 2013
First-Principles Theory of Anharmonicity and the Inverse Isotope Effect in Superconducting Palladium-Hydride Compounds Errea, Ion; Calandra, Matteo; Mauri, Francesco Physical Review Letters, Vol. 111, Issue 17 https://doi.org/10.1103/PhysRevLett.111.177002	journal	October 2013
Phonon Quasiparticles and Anharmonic Free Energy in Complex Systems Zhang, Dong-Bo; Sun, Tao; Wentzcovitch, Renata M. Physical Review Letters, Vol. 112, Issue 5 https://doi.org/10.1103/PhysRevLett.112.058501	journal	February 2014
Understanding Anharmonicity in fcc Materials: From its Origin to ab initio Strategies beyond the Quasiharmonic Approximation Glensk, A.; Grabowski, B.; Hickel, T. Physical Review Letters, Vol. 114, Issue 19 https://doi.org/10.1103/PhysRevLett.114.195901	journal	May 2015
Green’s-function approach to linear response in solids Baroni, Stefano; Giannozzi, Paolo; Testa, Andrea Physical Review Letters, Vol. 58, Issue 18 https://doi.org/10.1103/PhysRevLett.58.1861	journal	May 1987
Statistical Physics of Crystals and Liquids Wallace, Duane C. world Scientific https://doi.org/10.1142/5060	book	January 2003

Cited By (2)

A practical field guide to thermoelectrics: Fundamentals, synthesis, and characterization Zevalkink, Alex; Smiadak, David M.; Blackburn, Jeff L. Applied Physics Reviews, Vol. 5, Issue 2 https://doi.org/10.1063/1.5021094	journal	June 2018
Phonon anharmonicity and negative thermal expansion in SnSe Bansal, Dipanshu; Hong, Jiawang; Li, Chen W. Physical Review B, Vol. 94, Issue 5 https://doi.org/10.1103/physrevb.94.054307	journal	August 2016

Similar Records

Phonon anharmonicity and negative thermal expansion in SnSe

Journal Article · 2016 · Physical Review B · OSTI ID:1302905

Bansal, Dipanshu; Hong, Jiawang; Li, Chen W.; +5 more

Compressive sensing lattice dynamics. I. General formalism

Journal Article · 2019 · Physical Review B · OSTI ID:1576906

Zhou, Fei; Nielson, Weston; Xia, Yi; +1 more

Anharmonic Origin of the Giant Thermal Expansion of NaBr

Journal Article · 2020 · Physical Review Letters · OSTI ID:1651360

Shen, Yang; Saunders, Claire N.; Bernal, Camille M.; +3 more

Related Subjects

thermal expansion
36 MATERIALS SCIENCE
71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
FeSi
aluminum
anharmonicity
entropy
free energy
inelastic neutron scattering

Title: Modeling non-harmonic behavior of materials from experimental inelastic neutron scattering and thermal expansion measurements

Citation Formats

References (40)

Cited By (2)

Similar Records

Related Subjects